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	hartrees
Energy at 0K	-537.523312
Energy at 298.15K	-537.527063
HF Energy	-537.523312
Nuclear repulsion energy	94.212266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	2844	6.40
2	A'	3268	2813	22.36
3	A'	1604	1380	0.71
4	A'	1560	1343	2.59
5	A'	1373	1182	36.18
6	A'	1145	986	9.17
7	A'	715	616	122.92
8	A'	641	552	1.18
9	A'	331	285	12.38
10	A"	3419	2943	7.86
11	A"	3337	2872	4.88
12	A"	1354	1166	0.16
13	A"	1142	983	0.87
14	A"	829	714	0.97
15	A"	229	197	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.482	0.817	0.000
C2	0.000	0.862	0.000
Cl3	0.712	-0.822	0.000
H4	-2.004	0.613	0.926
H5	-2.004	0.613	-0.926
H6	0.402	1.340	-0.888
H7	0.402	1.340	0.888

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4827	2.7385	1.0818	1.0818	2.1470	2.1470
C2	1.4827		1.8279	2.2210	2.2210	1.0854	1.0854
Cl3	2.7385	1.8279		3.2075	3.2075	2.3576	2.3576
H4	1.0818	2.2210	3.2075		1.8511	3.0986	2.5129
H5	1.0818	2.2210	3.2075	1.8511		2.5129	3.0986
H6	2.1470	1.0854	2.3576	3.0986	2.5129		1.7756
H7	2.1470	1.0854	2.3576	2.5129	3.0986	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.192	C1	C2	H6	112.522
C1	C2	H7	112.522	C2	C1	H4	119.178
C2	C1	H5	119.178	Cl3	C2	H6	105.178
Cl3	C2	H7	105.178	H4	C1	H5	117.644

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)

using model chemistry: ROHF/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.067
2	C	-0.047
3	Cl	-0.202
4	H	0.068
5	H	0.068
6	H	0.090
7	H	0.090

	x	y	z	Total
	-1.039	1.918	0.000	2.181
CHELPG
AIM
ESP

<r²>	73.837
(<r²>)^1/2	8.593

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: ROHF/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)